6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde

C14H14N2O3S2 — CID 58182290

IUPAC6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde
SMILESO=CN1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C14H14N2O3S2/c17-10-16-6-1-2-11-8-12(3-4-13(11)16)21(18,19)9-14-15-5-7-20-14/h3-5,7-8,10H,1-2,6,9H2
InChIKeyZYZUQVDGPRGRTK-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.03
Rot. Bonds4

About 6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde

6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde (PubChem CID 58182290) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde.

Molecular Properties

Compound Name6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde
PubChem CID58182290
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde
SMILESO=CN1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C14H14N2O3S2/c17-10-16-6-1-2-11-8-12(3-4-13(11)16)21(18,19)9-14-15-5-7-20-14/h3-5,7-8,10H,1-2,6,9H2
InChIKeyZYZUQVDGPRGRTK-UHFFFAOYSA-N
XLogP2.03
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58182297
(2,5-difluorophenyl)-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 58182325
2-phenoxy-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 58182309
3,4-dihydro-2H-quinoline-1-carbaldehyde;1-formyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
CID 158071157
1-formyl-2,3-dihydroindole-5-sulfonamide
CID 89385398
N,N,2,6-tetramethyl-4-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]aniline
CID 158199260
2-chloro-2-phenyl-N-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]acetamide;2-(3,4-dihydro-2H-quinolin-1-yl)-2-phenyl-N-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]acetamide
CID 158886490
(3R)-3-hydroxy-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 58238319
4-(5-fluoro-2-methylphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 158670556
4-(3-ethoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 158865591
4-(3-methoxyphenyl)-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 161210333
3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol
CID 158383770

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde?
The IUPAC name of 6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde (CID 58182290) is 6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde.
What is the SMILES notation for 6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde?
The canonical SMILES for 6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde is O=CN1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21.
What is the InChIKey of 6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde?
The InChIKey is ZYZUQVDGPRGRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c17-10-16-6-1-2-11-8-12(3-4-13(11)16)21(18,19)9-14-15-5-7-20-14/h3-5,7-8,10H,1-2,6,9H2.
What are the key properties of 6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde?
6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde has a molecular weight of 322.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde is sourced from PubChem (CID 58182290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).